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BDBM50089864

E3L045560
Internal ID: BDB045560
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB045560/BDB045560.sdf
Basic Properties
Compound ID
E3L045560
Internal ID
BDB045560
Molecular formula
C27H28N4O6
Molecular weight
504.543000
Exact mass
504.200885
XLogP
2.1862
TPSA
116.3300
HBA / HBD
6 / 1
Rotatable bonds
5
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 195.00000000 nM
2 activity record(s) imported
InChIKey
VRIIEPKACOZIMS-UHFFFAOYSA-N
SMILES
COc1ccc2c(c1)C(CC(=O)N1CCN(C(=O)c3ccccc3N3CCC(=O)NC3=O)CC1)CC2=O
Aliases
BDBM50089864 (preferred) 1-[2-[4-[2-(6-Methoxy-3-oxo-1,2-dihydroinden-1-yl)acetyl]piperazine-1-carbonyl]phenyl]-1,3-diazinane-2,4-dione (source_name) BDBM50089864 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P09874 PARP1;ADPRT;PPOL
Poly [ADP-ribose] polymerase 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50089864 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50089864 Open - 10.1021/acs.jmedchem.5b00432 PMID: 26061013
PubChem CID122177965 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc2c(c1)C(CC(=O)N1CCN(C(=O)c3ccccc3N3CCC(=O)NC3=O)CC1)CC2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045560/BDB045560.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045560/BDB045560.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045560/BDB045560.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045560/BDB045560.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045560/BDB045560.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50089864 IC50 195 nM Moderate DOI: 10.1021/acs.jmedchem.5b00432
PMID: 26061013 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50089864 IC50 200 nM Moderate DOI: 10.1021/acs.jmedchem.5b00432
PMID: 26061013 		1